N-[[5-(3-chloro-4-propan-2-yloxyphenyl)-2-pyridinyl]methyl]-2-(trifluoromethyl)pyridin-4-amine

C21H19ClF3N3O — CID 146291269

IUPACN-[[5-(3-chloro-4-propan-2-yloxyphenyl)-2-pyridinyl]methyl]-2-(trifluoromethyl)pyridin-4-amine
SMILESCC(C)Oc1ccc(-c2ccc(CNc3ccnc(C(F)(F)F)c3)nc2)cc1Cl
InChIInChI=1S/C21H19ClF3N3O/c1-13(2)29-19-6-4-14(9-18(19)22)15-3-5-17(27-11-15)12-28-16-7-8-26-20(10-16)21(23,24)25/h3-11,13H,12H2,1-2H3,(H,26,28)
InChIKeyOBIXYKYYOPABMF-UHFFFAOYSA-N
MW421.85 g/mol
LogP6.22
Rot. Bonds6

About N-[[5-(3-chloro-4-propan-2-yloxyphenyl)-2-pyridinyl]methyl]-2-(trifluoromethyl)pyridin-4-amine

N-[[5-(3-chloro-4-propan-2-yloxyphenyl)-2-pyridinyl]methyl]-2-(trifluoromethyl)pyridin-4-amine (PubChem CID 146291269) has the molecular formula C21H19ClF3N3O and a molecular weight of 421.85 g/mol. Its IUPAC name is N-[[5-(3-chloro-4-propan-2-yloxyphenyl)-2-pyridinyl]methyl]-2-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

Compound NameN-[[5-(3-chloro-4-propan-2-yloxyphenyl)-2-pyridinyl]methyl]-2-(trifluoromethyl)pyridin-4-amine
PubChem CID146291269
Molecular FormulaC21H19ClF3N3O
Molecular Weight421.85 g/mol
Exact Mass421.12
IUPAC NameN-[[5-(3-chloro-4-propan-2-yloxyphenyl)-2-pyridinyl]methyl]-2-(trifluoromethyl)pyridin-4-amine
SMILESCC(C)Oc1ccc(-c2ccc(CNc3ccnc(C(F)(F)F)c3)nc2)cc1Cl
InChIInChI=1S/C21H19ClF3N3O/c1-13(2)29-19-6-4-14(9-18(19)22)15-3-5-17(27-11-15)12-28-16-7-8-26-20(10-16)21(23,24)25/h3-11,13H,12H2,1-2H3,(H,26,28)
InChIKeyOBIXYKYYOPABMF-UHFFFAOYSA-N
XLogP6.22
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.85
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-chloro-4-propan-2-yloxyphenyl)-2-pyridinyl]methyl]-2-(trifluoromethyl)pyridin-4-amine?
The IUPAC name of N-[[5-(3-chloro-4-propan-2-yloxyphenyl)-2-pyridinyl]methyl]-2-(trifluoromethyl)pyridin-4-amine (CID 146291269) is N-[[5-(3-chloro-4-propan-2-yloxyphenyl)-2-pyridinyl]methyl]-2-(trifluoromethyl)pyridin-4-amine.
What is the SMILES notation for N-[[5-(3-chloro-4-propan-2-yloxyphenyl)-2-pyridinyl]methyl]-2-(trifluoromethyl)pyridin-4-amine?
The canonical SMILES for N-[[5-(3-chloro-4-propan-2-yloxyphenyl)-2-pyridinyl]methyl]-2-(trifluoromethyl)pyridin-4-amine is CC(C)Oc1ccc(-c2ccc(CNc3ccnc(C(F)(F)F)c3)nc2)cc1Cl.
What is the InChIKey of N-[[5-(3-chloro-4-propan-2-yloxyphenyl)-2-pyridinyl]methyl]-2-(trifluoromethyl)pyridin-4-amine?
The InChIKey is OBIXYKYYOPABMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O/c1-13(2)29-19-6-4-14(9-18(19)22)15-3-5-17(27-11-15)12-28-16-7-8-26-20(10-16)21(23,24)25/h3-11,13H,12H2,1-2H3,(H,26,28).
What are the key properties of N-[[5-(3-chloro-4-propan-2-yloxyphenyl)-2-pyridinyl]methyl]-2-(trifluoromethyl)pyridin-4-amine?
N-[[5-(3-chloro-4-propan-2-yloxyphenyl)-2-pyridinyl]methyl]-2-(trifluoromethyl)pyridin-4-amine has a molecular weight of 421.85 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-chloro-4-propan-2-yloxyphenyl)-2-pyridinyl]methyl]-2-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 146291269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).